4-[[3-[3-(cyclopropylmethoxy)phenyl]-5-fluoro-5-(2-hydroxyethoxy)cyclohexa-1,3-dien-1-yl]oxymethyl]-3-fluoro-N-methylsulfonylbenzamide

C27H29F2NO7S — CID 175026508

IUPAC4-[[3-[3-(cyclopropylmethoxy)phenyl]-5-fluoro-5-(2-hydroxyethoxy)cyclohexa-1,3-dien-1-yl]oxymethyl]-3-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(COC2=CC(c3cccc(OCC4CC4)c3)=CC(F)(OCCO)C2)c(F)c1
InChIInChI=1S/C27H29F2NO7S/c1-38(33,34)30-26(32)20-7-8-21(25(28)13-20)17-36-24-12-22(14-27(29,15-24)37-10-9-31)19-3-2-4-23(11-19)35-16-18-5-6-18/h2-4,7-8,11-14,18,31H,5-6,9-10,15-17H2,1H3,(H,30,32)
InChIKeyOOJADIZAIHSFRR-UHFFFAOYSA-N
MW549.59 g/mol
LogP3.87
Rot. Bonds12

About 4-[[3-[3-(cyclopropylmethoxy)phenyl]-5-fluoro-5-(2-hydroxyethoxy)cyclohexa-1,3-dien-1-yl]oxymethyl]-3-fluoro-N-methylsulfonylbenzamide

4-[[3-[3-(cyclopropylmethoxy)phenyl]-5-fluoro-5-(2-hydroxyethoxy)cyclohexa-1,3-dien-1-yl]oxymethyl]-3-fluoro-N-methylsulfonylbenzamide (PubChem CID 175026508) has the molecular formula C27H29F2NO7S and a molecular weight of 549.59 g/mol. Its IUPAC name is 4-[[3-[3-(cyclopropylmethoxy)phenyl]-5-fluoro-5-(2-hydroxyethoxy)cyclohexa-1,3-dien-1-yl]oxymethyl]-3-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[[3-[3-(cyclopropylmethoxy)phenyl]-5-fluoro-5-(2-hydroxyethoxy)cyclohexa-1,3-dien-1-yl]oxymethyl]-3-fluoro-N-methylsulfonylbenzamide
PubChem CID175026508
Molecular FormulaC27H29F2NO7S
Molecular Weight549.59 g/mol
Exact Mass549.16
IUPAC Name4-[[3-[3-(cyclopropylmethoxy)phenyl]-5-fluoro-5-(2-hydroxyethoxy)cyclohexa-1,3-dien-1-yl]oxymethyl]-3-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(COC2=CC(c3cccc(OCC4CC4)c3)=CC(F)(OCCO)C2)c(F)c1
InChIInChI=1S/C27H29F2NO7S/c1-38(33,34)30-26(32)20-7-8-21(25(28)13-20)17-36-24-12-22(14-27(29,15-24)37-10-9-31)19-3-2-4-23(11-19)35-16-18-5-6-18/h2-4,7-8,11-14,18,31H,5-6,9-10,15-17H2,1H3,(H,30,32)
InChIKeyOOJADIZAIHSFRR-UHFFFAOYSA-N
XLogP3.87
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.59
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[3-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluorophenoxy]methyl]-N-cyclopropylsulfonyl-3-fluorobenzamide
CID 142537202
4-[[3-[6-(cyclopentylmethoxy)-3-pyridinyl]phenoxy]methyl]-N-methylsulfonylbenzamide
CID 142537157
3-[(2-fluorophenyl)methoxy]-N-methylbenzamide
CID 13176420
3-[(4-chlorophenyl)methoxy]-N-methylsulfonylbenzamide
CID 146154395
4-[[3-[6-(cyclopropylmethoxy)-5-methylpyrimidin-4-yl]-5-fluorophenoxy]methyl]-N-methylsulfonylbenzamide
CID 142537189
N-[1-[6-[[4-[3-(cyclopropylmethoxy)phenoxy]-2-fluorophenyl]methoxy]-3-pyridinyl]ethyl]acetamide
CID 134226929
N-methylsulfonyl-3-(pyridin-3-ylmethoxy)benzamide
CID 146154896
2-[3-[4-(cyclopropylmethoxy)phenyl]phenoxy]acetamide
CID 72874618
3-[3-(cyclopropylmethoxy)phenyl]butanal
CID 117311168
cyclopentylmethyl 2-[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenoxy]acetate
CID 71140506
5-cyclopropyl-2-fluoro-4-[(4-methylcyclohexyl)methoxy]-N-methylsulfonylbenzamide
CID 91809419
2-[3-(cyclopropylmethoxy)phenyl]acetic acid
CID 61398066

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-(cyclopropylmethoxy)phenyl]-5-fluoro-5-(2-hydroxyethoxy)cyclohexa-1,3-dien-1-yl]oxymethyl]-3-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-[[3-[3-(cyclopropylmethoxy)phenyl]-5-fluoro-5-(2-hydroxyethoxy)cyclohexa-1,3-dien-1-yl]oxymethyl]-3-fluoro-N-methylsulfonylbenzamide (CID 175026508) is 4-[[3-[3-(cyclopropylmethoxy)phenyl]-5-fluoro-5-(2-hydroxyethoxy)cyclohexa-1,3-dien-1-yl]oxymethyl]-3-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[[3-[3-(cyclopropylmethoxy)phenyl]-5-fluoro-5-(2-hydroxyethoxy)cyclohexa-1,3-dien-1-yl]oxymethyl]-3-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[[3-[3-(cyclopropylmethoxy)phenyl]-5-fluoro-5-(2-hydroxyethoxy)cyclohexa-1,3-dien-1-yl]oxymethyl]-3-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1ccc(COC2=CC(c3cccc(OCC4CC4)c3)=CC(F)(OCCO)C2)c(F)c1.
What is the InChIKey of 4-[[3-[3-(cyclopropylmethoxy)phenyl]-5-fluoro-5-(2-hydroxyethoxy)cyclohexa-1,3-dien-1-yl]oxymethyl]-3-fluoro-N-methylsulfonylbenzamide?
The InChIKey is OOJADIZAIHSFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2NO7S/c1-38(33,34)30-26(32)20-7-8-21(25(28)13-20)17-36-24-12-22(14-27(29,15-24)37-10-9-31)19-3-2-4-23(11-19)35-16-18-5-6-18/h2-4,7-8,11-14,18,31H,5-6,9-10,15-17H2,1H3,(H,30,32).
What are the key properties of 4-[[3-[3-(cyclopropylmethoxy)phenyl]-5-fluoro-5-(2-hydroxyethoxy)cyclohexa-1,3-dien-1-yl]oxymethyl]-3-fluoro-N-methylsulfonylbenzamide?
4-[[3-[3-(cyclopropylmethoxy)phenyl]-5-fluoro-5-(2-hydroxyethoxy)cyclohexa-1,3-dien-1-yl]oxymethyl]-3-fluoro-N-methylsulfonylbenzamide has a molecular weight of 549.59 g/mol, XLogP of 3.87, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-(cyclopropylmethoxy)phenyl]-5-fluoro-5-(2-hydroxyethoxy)cyclohexa-1,3-dien-1-yl]oxymethyl]-3-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 175026508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).